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Computational Prediction of Structural, Electronic, Elastic, and Thermoelectric Properties of FeVX (X = As, P) Half-Heusler Compounds

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Abstract

Structural, electronic, elastic, and transport properties of FeVX (X = As, P) half-Heusler (HH) compounds have been calculated using density functional theory (DFT). The generalized gradient approximation developed by Perdew–Burke–Ernzerhof (GGA-PBE) is utilized for the calculation of the structural properties and the mechanical parameters of FeVX (X = As, P), indicating that the studied compounds are mechanically stable. The Tran and Blaha-modified Becke–Johnson potential (TB-mBJ) is utilized to improve the investigation of the electronic structure and also indicates that the FeVX (X = As, P) compounds are narrow-gap semiconductors. Calculations of transport efficiency are performed using the semiclassical Boltzmann theory. The figure of merit ZT is near unity at room temperature, indicating that both compounds are good candidates for use in transport devices.

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Authors and Affiliations

  1. Department of Electronics, University of Saida Dr. Tahar Moulay, 20000, Saïda, Algeria

    N. Chami

  2. Laboratory of Physico-Chemistry of Advanced Materials, Djillali Liabes University of Sidi Bel-Abbes, 22000, Sidi Bel Abbès, Algeria

    N. Chami, O. Arbouche, S. Chibani & M. Ameri

  3. Laboratory of Physico-Chemistry Study, University of Saida Dr. Tahar Moulay, 20000, Saïda, Algeria

    F.-Z. Driss Khodja & K. Amara

  4. Technology Laboratory of Communication, University of Saida Dr. Tahar Moulay, 20000, Saïda, Algeria

    S. Chibani

  5. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603, Kuala Lumpur, Malaysia

    Y. Al-douri

  6. Department of Engineering Process, Faculty of Technology, University of Saida Dr. Tahar Moulay, 20000, Saïda, Algeria

    M. Adjdir

  7. Laboratory of Chemistry of Materials, University of Oran 1, B.P 1524, El M’naouer, Oran, Algeria

    M. Adjdir

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  1. N. Chami
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  2. O. Arbouche
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Chami, N., Arbouche, O., Chibani, S. et al. Computational Prediction of Structural, Electronic, Elastic, and Thermoelectric Properties of FeVX (X = As, P) Half-Heusler Compounds. J. Electron. Mater. 49, 4916–4922 (2020). https://doi.org/10.1007/s11664-020-08225-4

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  • DOI: https://doi.org/10.1007/s11664-020-08225-4

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